1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione

C34H24N2O6 — CID 16680218

IUPAC1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1cc2cc3c(cc2n1Cc1ccccc1)OCO3)c1cc2cc3c(cc2n1Cc1ccccc1)OCO3
InChIInChI=1S/C34H24N2O6/c37-33(27-11-23-13-29-31(41-19-39-29)15-25(23)35(27)17-21-7-3-1-4-8-21)34(38)28-12-24-14-30-32(42-20-40-30)16-26(24)36(28)18-22-9-5-2-6-10-22/h1-16H,17-20H2
InChIKeyYZZFICWXZXSZJB-UHFFFAOYSA-N
MW556.57 g/mol
LogP6.22
Rot. Bonds7

About 1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione

1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione (PubChem CID 16680218) has the molecular formula C34H24N2O6 and a molecular weight of 556.57 g/mol. Its IUPAC name is 1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione
PubChem CID16680218
Molecular FormulaC34H24N2O6
Molecular Weight556.57 g/mol
Exact Mass556.16
IUPAC Name1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1cc2cc3c(cc2n1Cc1ccccc1)OCO3)c1cc2cc3c(cc2n1Cc1ccccc1)OCO3
InChIInChI=1S/C34H24N2O6/c37-33(27-11-23-13-29-31(41-19-39-29)15-25(23)35(27)17-21-7-3-1-4-8-21)34(38)28-12-24-14-30-32(42-20-40-30)16-26(24)36(28)18-22-9-5-2-6-10-22/h1-16H,17-20H2
InChIKeyYZZFICWXZXSZJB-UHFFFAOYSA-N
XLogP6.22
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione with MolForge

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Related Compounds

3-(1,3-Benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-6-phenylmethoxyindole-2-carboxylic acid
CID 9850566
3-(1,3-Benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5,6-dimethoxyindole-2-carboxylic acid
CID 44310016
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone
CID 4898982
6,7-dimethoxy-9-methyl-4-phenyl-2H-pyrido[3,4-b]indol-1(9H)-one
CID 24951139
3-Benzo[1,3]dioxol-5-yl-1-benzo[1,3]dioxol-5-ylmethyl-5-propoxy-1H-indole-2-carboxylic acid
CID 44266552
3-Benzo[1,3]dioxol-5-yl-1-benzo[1,3]dioxol-5-ylmethyl-5,6-dimethoxy-1H-indole-2-carboxylic acid
CID 44266646
1-Benzyl-4-[3-(5,6-dimethoxy-1-methyl-1H-indol-2-yl)-3-oxo-propyl]-1-methyl-piperidinium
CID 44320196
15,16-Dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one
CID 162645633
Methyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxo-butanoate
CID 3012085
2-benzyl-6,7-dimethoxy-9-methyl-2H-pyrido[3,4-b]indol-1(9H)-one
CID 44563313
N-(benzo[d][1,3]dioxol-5-yl)-2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoacetamide
CID 7087372
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl](5,6-dimethoxy-1H-indol-2-yl)methanone
CID 7677890

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione (CID 16680218) is 1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione is O=C(C(=O)c1cc2cc3c(cc2n1Cc1ccccc1)OCO3)c1cc2cc3c(cc2n1Cc1ccccc1)OCO3.
What is the InChIKey of 1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione?
The InChIKey is YZZFICWXZXSZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O6/c37-33(27-11-23-13-29-31(41-19-39-29)15-25(23)35(27)17-21-7-3-1-4-8-21)34(38)28-12-24-14-30-32(42-20-40-30)16-26(24)36(28)18-22-9-5-2-6-10-22/h1-16H,17-20H2.
What are the key properties of 1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione?
1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione has a molecular weight of 556.57 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione is sourced from PubChem (CID 16680218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).